(2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C31H33ClN2O3 — CID 171918387

About (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918387) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 171918387
• Molecular Formula: C31H33ClN2O3
• Molecular Weight: 517.07 g/mol
• Exact Mass: 516.22
• IUPAC Name: (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CN(CCc1ccccc1)C(=O)[C@@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C31H33ClN2O3/c1-34(19-14-22-8-3-2-4-9-22)28(35)27-20-23-10-5-6-13-26(23)30(27)15-17-31(18-16-30,29(36)37)33-25-12-7-11-24(32)21-25/h2-13,21,27,33H,14-20H2,1H3,(H,36,37)/t27-,30?,31?/m0/s1
• InChIKey: AYJFHAHGXHUGEQ-OCHSWLLGSA-N
• XLogP: 5.96
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.07
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918387) is (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CN(CCc1ccccc1)C(=O)[C@@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is AYJFHAHGXHUGEQ-OCHSWLLGSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c1-34(19-14-22-8-3-2-4-9-22)28(35)27-20-23-10-5-6-13-26(23)30(27)15-17-31(18-16-30,29(36)37)33-25-12-7-11-24(32)21-25/h2-13,21,27,33H,14-20H2,1H3,(H,36,37)/t27-,30?,31?/m0/s1.

What are the key properties of (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 517.07 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).